methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate

C22H23NO5 — CID 102053910

IUPACmethyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate
SMILESCOC(=O)c1cccc(CC(CCCN2C(=O)c3ccccc3C2=O)OC)c1
InChIInChI=1S/C22H23NO5/c1-27-17(14-15-7-5-8-16(13-15)22(26)28-2)9-6-12-23-20(24)18-10-3-4-11-19(18)21(23)25/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3
InChIKeyAUYZMCUBYCRHSQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.11
Rot. Bonds8

About methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate

methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate (PubChem CID 102053910) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate
PubChem CID102053910
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate
SMILESCOC(=O)c1cccc(CC(CCCN2C(=O)c3ccccc3C2=O)OC)c1
InChIInChI=1S/C22H23NO5/c1-27-17(14-15-7-5-8-16(13-15)22(26)28-2)9-6-12-23-20(24)18-10-3-4-11-19(18)21(23)25/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3
InChIKeyAUYZMCUBYCRHSQ-UHFFFAOYSA-N
XLogP3.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)phenyl)but-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 11339240
methyl 2-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidine-1-carbonyl]benzoate
CID 489818
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
2-(3-Methoxypropyl)-3-oxoisoindoline-4-carboxylic acid
CID 2064477
4-{[2-(2-hydroxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}benzoic acid
CID 831001
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
Methyl 4-Isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[e]isoindole-6-carboxylate
CID 45484160
2-Benzyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 744607

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate?
The IUPAC name of methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate (CID 102053910) is methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate.
What is the SMILES notation for methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate?
The canonical SMILES for methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate is COC(=O)c1cccc(CC(CCCN2C(=O)c3ccccc3C2=O)OC)c1.
What is the InChIKey of methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate?
The InChIKey is AUYZMCUBYCRHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-27-17(14-15-7-5-8-16(13-15)22(26)28-2)9-6-12-23-20(24)18-10-3-4-11-19(18)21(23)25/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3.
What are the key properties of methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate?
methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate has a molecular weight of 381.43 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(1,3-dioxoisoindol-2-yl)-2-methoxypentyl]benzoate is sourced from PubChem (CID 102053910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).